MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01138088

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O1CC(=O)N(c2c1cccc2)Cc1cc(ccc1)C(=O)NCCc1ncccc1

InChI:

InChI=1/C23H21N3O3/c27-22-16-29-21-10-2-1-9-20(21)26(22)15-17-6-5-7-18(14-17)23(28)25-13-11-19-8-3-4-12-24-19/h1-10,12,14H,11,13,15-16H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.781 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.31838	SlogP: 3.24607	Reactive groups: 0

Topological Properties
Globularity: 0.0630662	Sterimol/B1: 2.73426	Sterimol/B2: 3.15341	Sterimol/B3: 4.89321
Sterimol/B4: 8.94716	Sterimol/L: 19.0271

Surface and Volume Properties
Accessible surface: 667.791	Positive charged surface: 421.939	Negative charged surface: 245.852	Volume: 370.75
Hydrophobic surface: 568.918	Hydrophilic surface: 98.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.